General Information of the Compound
| Compound ID |
CP0376450
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| Compound Name |
5-Isopropyl-pyridine-2-sulfonic acid [5-(2-methoxy-phenoxy)-6-[2-(thiophene-2-sulfonylamino)-ethoxy]-2-(3,4,5-trimethoxy-phenyl)-pyrimidin-4-yl]-amide
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| Structure |
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| Formula |
C34H37N5O10S3
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| Molecular Weight |
771.896
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| Canonical SMILES |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCNS(=O)(=O)c1cccs1)-c1cc(OC)c(OC)c(OC)c1
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| InChI |
InChI=1S/C34H37N5O10S3/c1-21(2)22-13-14-28(35-20-22)51(40,41)39-33-31(49-25-11-8-7-10-24(25)44-3)34(48-16-15-36-52(42,43)29-12-9-17-50-29)38-32(37-33)23-18-26(45-4)30(47-6)27(19-23)46-5/h7-14,17-21,36H,15-16H2,1-6H3,(H,37,38,39)
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| InChIKey |
XOQAUJRUGUVSMZ-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor